DXH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N29 | C28 | doub | 1.30Å | 1.31Å | Aromatic |
N29 | N30 | sing | 1.40Å | 1.29Å | Aromatic |
C31 | N30 | sing | 1.47Å | 1.41Å | |
C28 | C27 | sing | 1.41Å | 1.38Å | Aromatic |
N30 | C26 | sing | 1.36Å | 1.32Å | Aromatic |
C27 | C26 | doub | 1.41Å | 1.36Å | Aromatic |
C27 | C22 | sing | 1.41Å | 1.44Å | Aromatic |
C26 | N25 | sing | 1.33Å | 1.32Å | Aromatic |
C22 | N21 | sing | 1.38Å | 1.47Å | |
C22 | N23 | doub | 1.33Å | 1.28Å | Aromatic |
N21 | C03 | sing | 1.40Å | 1.46Å | |
N25 | C24 | doub | 1.32Å | 1.30Å | Aromatic |
C01 | C02 | sing | 1.51Å | 1.51Å | |
N23 | C24 | sing | 1.33Å | 1.30Å | Aromatic |
C24 | C32 | sing | 1.48Å | 1.51Å | |
C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.35Å | Aromatic |
C02 | C07 | sing | 1.38Å | 1.35Å | Aromatic |
C04 | C05 | doub | 1.40Å | 1.35Å | Aromatic |
C32 | C37 | doub | 1.40Å | 1.36Å | Aromatic |
C32 | C33 | sing | 1.39Å | 1.37Å | Aromatic |
C37 | C36 | sing | 1.38Å | 1.35Å | Aromatic |
C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.40Å | 1.37Å | Aromatic |
C05 | C08 | sing | 1.48Å | 1.53Å | |
C33 | N34 | doub | 1.32Å | 1.27Å | Aromatic |
C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
O09 | C08 | doub | 1.22Å | 1.13Å | |
C08 | N10 | sing | 1.35Å | 1.47Å | |
F20 | C17 | sing | 1.40Å | 1.30Å | |
N34 | C35 | sing | 1.32Å | 1.29Å | Aromatic |
N10 | C11 | sing | 1.40Å | 1.40Å | |
C16 | C11 | doub | 1.39Å | 1.33Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
C17 | F18 | sing | 1.40Å | 1.31Å | |
C17 | F19 | sing | 1.40Å | 1.33Å | |
C17 | C15 | sing | 1.51Å | 1.51Å | |
C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.08Å | 1.08Å | |
C06 | H5 | sing | 1.08Å | 1.08Å | |
C07 | H6 | sing | 1.08Å | 1.08Å | |
N10 | H7 | sing | 0.97Å | 1.00Å | |
C12 | H8 | sing | 1.08Å | 1.08Å | |
C13 | H9 | sing | 1.08Å | 1.08Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C16 | H11 | sing | 1.08Å | 1.08Å | |
N21 | H12 | sing | 0.97Å | 1.00Å | |
C28 | H13 | sing | 1.08Å | 1.08Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C31 | H15 | sing | 1.09Å | 1.10Å | |
C31 | H16 | sing | 1.09Å | 1.10Å | |
C33 | H17 | sing | 1.08Å | 1.08Å | |
C35 | H18 | sing | 1.08Å | 1.08Å | |
C36 | H19 | sing | 1.08Å | 1.08Å | |
C37 | H20 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C28 | N29 | N30 | 109.3° | 109.7° |
N29 | C28 | C27 | 107.7° | 108.5° |
N29 | C28 | H13 | 126.1° | 125.7° |
N29 | N30 | C31 | 124.1° | 126.0° |
N29 | N30 | C26 | 110.1° | 108.2° |
C31 | N30 | C26 | 125.9° | 125.8° |
N30 | C31 | H14 | 109.5° | 109.5° |
N30 | C31 | H15 | 109.5° | 109.5° |
N30 | C31 | H16 | 109.5° | 109.4° |
C28 | C27 | C26 | 105.2° | 107.0° |
C28 | C27 | C22 | 136.1° | 134.6° |
C27 | C28 | H13 | 126.1° | 125.7° |
N30 | C26 | C27 | 107.7° | 106.5° |
N30 | C26 | N25 | 133.6° | 134.5° |
C26 | C27 | C22 | 118.7° | 118.4° |
C27 | C26 | N25 | 118.7° | 118.9° |
C27 | C22 | N21 | 123.2° | 120.7° |
C27 | C22 | N23 | 117.6° | 118.5° |
C26 | N25 | C24 | 119.9° | 120.6° |
N21 | C22 | N23 | 119.2° | 120.7° |
C22 | N21 | C03 | 122.8° | 120.0° |
C22 | N21 | H12 | 118.6° | 120.0° |
C22 | N23 | C24 | 121.1° | 121.1° |
N21 | C03 | C02 | 124.6° | 120.0° |
N21 | C03 | C04 | 115.2° | 120.0° |
C03 | N21 | H12 | 118.6° | 120.0° |
N25 | C24 | N23 | 123.9° | 122.4° |
N25 | C24 | C32 | 118.4° | 118.8° |
C01 | C02 | C03 | 120.3° | 119.9° |
C01 | C02 | C07 | 119.4° | 119.9° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.4° | 109.5° |
C02 | C01 | H3 | 109.4° | 109.5° |
N23 | C24 | C32 | 117.6° | 118.8° |
C24 | C32 | C37 | 119.8° | 120.5° |
C24 | C32 | C33 | 118.9° | 120.6° |
C02 | C03 | C04 | 120.1° | 120.0° |
C03 | C02 | C07 | 120.2° | 120.2° |
C03 | C04 | C05 | 119.8° | 119.8° |
C03 | C04 | H4 | 120.1° | 120.1° |
C02 | C07 | C06 | 118.8° | 120.2° |
C02 | C07 | H6 | 120.6° | 119.9° |
C04 | C05 | C06 | 121.0° | 119.7° |
C04 | C05 | C08 | 115.8° | 120.2° |
C05 | C04 | H4 | 120.1° | 120.1° |
C37 | C32 | C33 | 121.3° | 118.9° |
C32 | C37 | C36 | 117.1° | 118.3° |
C32 | C37 | H20 | 121.4° | 120.9° |
C32 | C33 | N34 | 119.6° | 120.6° |
C32 | C33 | H17 | 120.2° | 119.7° |
C37 | C36 | C35 | 118.4° | 119.3° |
C37 | C36 | H19 | 120.8° | 120.3° |
C36 | C37 | H20 | 121.5° | 120.8° |
C07 | C06 | C05 | 120.0° | 120.0° |
C07 | C06 | H5 | 120.0° | 120.0° |
C06 | C07 | H6 | 120.6° | 119.9° |
C06 | C05 | C08 | 123.2° | 120.1° |
C05 | C06 | H5 | 120.0° | 120.0° |
C05 | C08 | O09 | 121.5° | 120.0° |
C05 | C08 | N10 | 116.1° | 120.0° |
C33 | N34 | C35 | 121.6° | 121.8° |
N34 | C33 | H17 | 120.2° | 119.7° |
C36 | C35 | N34 | 122.0° | 121.1° |
C36 | C35 | H18 | 119.0° | 119.5° |
C35 | C36 | H19 | 120.8° | 120.4° |
O09 | C08 | N10 | 122.4° | 120.0° |
C08 | N10 | C11 | 120.5° | 120.0° |
C08 | N10 | H7 | 119.7° | 119.9° |
F20 | C17 | F18 | 112.3° | 109.4° |
F20 | C17 | F19 | 106.4° | 109.4° |
F20 | C17 | C15 | 112.9° | 109.5° |
N34 | C35 | H18 | 119.0° | 119.5° |
N10 | C11 | C16 | 120.3° | 120.1° |
N10 | C11 | C12 | 118.1° | 120.0° |
C11 | N10 | H7 | 119.7° | 120.0° |
C11 | C16 | C15 | 118.8° | 119.9° |
C16 | C11 | C12 | 121.5° | 119.9° |
C11 | C16 | H11 | 120.6° | 120.0° |
C16 | C15 | C17 | 122.0° | 119.9° |
C16 | C15 | C14 | 119.7° | 120.1° |
C15 | C16 | H11 | 120.6° | 120.1° |
F18 | C17 | F19 | 106.3° | 109.5° |
F18 | C17 | C15 | 104.3° | 109.5° |
F19 | C17 | C15 | 114.7° | 109.5° |
C17 | C15 | C14 | 118.3° | 119.9° |
C11 | C12 | C13 | 119.5° | 119.9° |
C11 | C12 | H8 | 120.2° | 120.0° |
C15 | C14 | C13 | 120.0° | 120.2° |
C15 | C14 | H10 | 120.0° | 120.0° |
C12 | C13 | C14 | 120.5° | 120.0° |
C13 | C12 | H8 | 120.3° | 120.0° |
C12 | C13 | H9 | 119.8° | 120.0° |
C14 | C13 | H9 | 119.7° | 120.0° |
C13 | C14 | H10 | 120.0° | 119.9° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H3 | 109.5° | 109.4° |
H14 | C31 | H15 | 109.4° | 109.5° |
H14 | C31 | H16 | 109.5° | 109.5° |
H15 | C31 | H16 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C28 | N29 | N30 | C31 | 179.8° | 179.9° |
N29 | C28 | C27 | H13 | 180.0° | 179.9° |
C28 | N29 | N30 | C26 | 0.8° | 0.3° |
N29 | C28 | C27 | C26 | 0.3° | 0.0° |
N29 | C28 | C27 | C22 | 179.7° | 179.5° |
N29 | N30 | C31 | C26 | 178.8° | 179.6° |
N30 | N29 | C28 | C27 | 0.7° | 0.1° |
N29 | N30 | C26 | C27 | 0.7° | 0.3° |
N29 | N30 | C26 | N25 | 179.5° | 180.0° |
N30 | N29 | C28 | H13 | 179.3° | 179.8° |
N29 | N30 | C31 | H14 | 0.0° | 89.9° |
N29 | N30 | C31 | H15 | 120.0° | 150.0° |
N29 | N30 | C31 | H16 | 120.0° | 30.0° |
C31 | N30 | C26 | C27 | 179.6° | 179.9° |
C31 | N30 | C26 | N25 | 1.6° | 0.3° |
N30 | C31 | H14 | H15 | 120.0° | 120.1° |
N30 | C31 | H14 | H16 | 120.0° | 120.0° |
N30 | C31 | H15 | H16 | 120.0° | 119.9° |
C28 | C27 | C26 | N30 | 0.2° | 0.2° |
C28 | C27 | C26 | C22 | 179.6° | 179.5° |
C28 | C27 | C26 | N25 | 179.3° | 180.0° |
C28 | C27 | C22 | N21 | 0.6° | 0.4° |
C28 | C27 | C22 | N23 | 178.7° | 179.9° |
N30 | C26 | C27 | N25 | 179.1° | 179.8° |
N30 | C26 | C27 | C22 | 179.3° | 179.7° |
N30 | C26 | N25 | C24 | 178.3° | 180.0° |
C26 | N30 | C31 | H14 | 178.8° | 89.7° |
C26 | N30 | C31 | H15 | 61.2° | 30.4° |
C26 | N30 | C31 | H16 | 58.7° | 150.3° |
C26 | C27 | C22 | N21 | 180.0° | 179.8° |
C26 | C27 | C22 | N23 | 0.7° | 0.5° |
C27 | C26 | N25 | C24 | 0.5° | 0.2° |
C26 | C27 | C28 | H13 | 179.8° | 179.9° |
C22 | C27 | C26 | N25 | 0.3° | 0.4° |
C27 | C22 | N21 | N23 | 179.3° | 179.8° |
C27 | C22 | N21 | C03 | 179.3° | 174.0° |
C27 | C22 | N23 | C24 | 0.3° | 0.3° |
C27 | C22 | N21 | H12 | 0.7° | 6.1° |
C22 | C27 | C28 | H13 | 0.3° | 0.6° |
C26 | N25 | C24 | N23 | 0.9° | 0.0° |
C26 | N25 | C24 | C32 | 179.1° | 180.0° |
C22 | N21 | C03 | H12 | 180.0° | 179.9° |
N21 | C22 | N23 | C24 | 179.6° | 180.0° |
C22 | N21 | C03 | C02 | 85.3° | 155.1° |
C22 | N21 | C03 | C04 | 95.6° | 24.9° |
N23 | C22 | N21 | C03 | 0.1° | 6.2° |
C22 | N23 | C24 | N25 | 0.5° | 0.0° |
C22 | N23 | C24 | C32 | 178.8° | 180.0° |
N23 | C22 | N21 | H12 | 179.9° | 173.7° |
N21 | C03 | C02 | C01 | 0.1° | 0.0° |
N21 | C03 | C02 | C04 | 179.1° | 180.0° |
N21 | C03 | C02 | C07 | 177.7° | 179.7° |
N21 | C03 | C04 | C05 | 178.8° | 180.0° |
N21 | C03 | C04 | H4 | 1.2° | 0.0° |
N25 | C24 | N23 | C32 | 178.3° | 180.0° |
N25 | C24 | C32 | C37 | 2.2° | 174.9° |
N25 | C24 | C32 | C33 | 178.0° | 5.3° |
C01 | C02 | C03 | C07 | 177.5° | 179.7° |
C01 | C02 | C03 | C04 | 179.0° | 180.0° |
C01 | C02 | C07 | C06 | 178.9° | 179.7° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 119.9° |
C01 | C02 | C07 | H6 | 1.1° | 0.0° |
N23 | C24 | C32 | C37 | 179.5° | 5.1° |
N23 | C24 | C32 | C33 | 0.4° | 174.7° |
C24 | C32 | C37 | C33 | 179.9° | 179.8° |
C24 | C32 | C37 | C36 | 179.3° | 179.8° |
C24 | C32 | C33 | N34 | 179.4° | 180.0° |
C24 | C32 | C33 | H17 | 0.6° | 0.0° |
C24 | C32 | C37 | H20 | 0.7° | 0.0° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C03 | C02 | C07 | C06 | 1.4° | 0.6° |
C03 | C02 | C01 | H1 | 91.2° | 89.7° |
C03 | C02 | C01 | H2 | 148.8° | 30.3° |
C03 | C02 | C01 | H3 | 28.8° | 150.2° |
C02 | C03 | C04 | H4 | 179.7° | 180.0° |
C03 | C02 | C07 | H6 | 178.7° | 179.7° |
C02 | C03 | N21 | H12 | 94.7° | 24.8° |
C04 | C03 | C02 | C07 | 1.4° | 0.3° |
C03 | C04 | C05 | H4 | 180.0° | 180.0° |
C03 | C04 | C05 | C06 | 0.7° | 0.1° |
C03 | C04 | C05 | C08 | 179.1° | 179.9° |
C04 | C03 | N21 | H12 | 84.4° | 155.2° |
C02 | C07 | C06 | H6 | 180.0° | 179.7° |
C02 | C07 | C06 | C05 | 0.3° | 0.6° |
C07 | C02 | C01 | H1 | 91.2° | 90.0° |
C07 | C02 | C01 | H2 | 28.8° | 150.0° |
C07 | C02 | C01 | H3 | 148.8° | 30.0° |
C02 | C07 | C06 | H5 | 179.6° | 179.8° |
C04 | C05 | C06 | C07 | 0.7° | 0.4° |
C04 | C05 | C06 | C08 | 178.3° | 179.9° |
C04 | C05 | C08 | O09 | 17.1° | 5.1° |
C04 | C05 | C08 | N10 | 160.4° | 174.9° |
C04 | C05 | C06 | H5 | 179.3° | 180.0° |
C32 | C37 | C36 | H20 | 180.0° | 179.7° |
C37 | C32 | C33 | N34 | 0.7° | 0.2° |
C32 | C37 | C36 | C35 | 0.5° | 0.5° |
C37 | C32 | C33 | H17 | 179.3° | 179.8° |
C32 | C37 | C36 | H19 | 179.5° | 179.7° |
C33 | C32 | C37 | C36 | 0.8° | 0.5° |
C32 | C33 | N34 | H17 | 180.0° | 180.0° |
C32 | C33 | N34 | C35 | 0.2° | 0.1° |
C33 | C32 | C37 | H20 | 179.2° | 179.8° |
C37 | C36 | C35 | H19 | 180.0° | 179.8° |
C37 | C36 | C35 | N34 | 0.0° | 0.3° |
C37 | C36 | C35 | H18 | 180.0° | 179.7° |
C07 | C06 | C05 | H5 | 180.0° | 179.6° |
C07 | C06 | C05 | C08 | 179.0° | 179.7° |
C06 | C05 | C08 | O09 | 164.6° | 175.0° |
C06 | C05 | C08 | N10 | 17.9° | 5.0° |
C06 | C05 | C04 | H4 | 179.3° | 179.9° |
C05 | C06 | C07 | H6 | 179.7° | 179.6° |
C05 | C08 | O09 | N10 | 177.4° | 180.0° |
C05 | C08 | N10 | C11 | 177.5° | 175.3° |
C08 | C05 | C04 | H4 | 0.9° | 0.0° |
C08 | C05 | C06 | H5 | 1.0° | 0.1° |
C05 | C08 | N10 | H7 | 2.5° | 4.6° |
C33 | N34 | C35 | C36 | 0.1° | 0.0° |
C33 | N34 | C35 | H18 | 179.9° | 180.0° |
C36 | C35 | N34 | H18 | 180.0° | 180.0° |
C35 | C36 | C37 | H20 | 179.5° | 179.7° |
O09 | C08 | N10 | C11 | 0.0° | 4.8° |
O09 | C08 | N10 | H7 | 180.0° | 175.4° |
C08 | N10 | C11 | H7 | 180.0° | 179.9° |
C08 | N10 | C11 | C16 | 42.8° | 144.6° |
C08 | N10 | C11 | C12 | 139.3° | 35.2° |
F20 | C17 | C15 | C16 | 25.9° | 60.3° |
F20 | C17 | F18 | F19 | 116.0° | 119.9° |
F20 | C17 | F18 | C15 | 122.5° | 120.0° |
F20 | C17 | F19 | C15 | 125.5° | 120.0° |
F20 | C17 | C15 | C14 | 155.4° | 120.0° |
C35 | N34 | C33 | H17 | 179.7° | 180.0° |
N34 | C35 | C36 | H19 | 180.0° | 179.9° |
N10 | C11 | C16 | C12 | 177.8° | 179.8° |
N10 | C11 | C16 | C15 | 178.0° | 179.7° |
N10 | C11 | C12 | C13 | 177.6° | 180.0° |
N10 | C11 | C12 | H8 | 2.4° | 0.0° |
N10 | C11 | C16 | H11 | 2.0° | 0.1° |
C11 | C16 | C15 | H11 | 180.0° | 179.8° |
C11 | C16 | C15 | C17 | 179.0° | 179.8° |
C11 | C16 | C15 | C14 | 0.3° | 0.5° |
C16 | C11 | C12 | C13 | 0.3° | 0.2° |
C16 | C11 | N10 | H7 | 137.3° | 35.2° |
C16 | C11 | C12 | H8 | 179.8° | 179.8° |
C16 | C15 | C17 | F18 | 96.3° | 179.7° |
C16 | C15 | C17 | F19 | 148.0° | 59.7° |
C16 | C15 | C17 | C14 | 178.7° | 179.7° |
C15 | C16 | C11 | C12 | 0.2° | 0.5° |
C16 | C15 | C14 | C13 | 1.2° | 0.3° |
C16 | C15 | C14 | H10 | 178.7° | 179.7° |
F18 | C17 | F19 | C15 | 114.6° | 120.1° |
F18 | C17 | C15 | C14 | 82.4° | 0.0° |
F19 | C17 | C15 | C14 | 33.4° | 120.0° |
C17 | C15 | C14 | C13 | 179.9° | 180.0° |
C17 | C15 | C14 | H10 | 0.0° | 0.0° |
C17 | C15 | C16 | H11 | 1.0° | 0.0° |
C11 | C12 | C13 | H8 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 1.2° | 0.0° |
C12 | C11 | N10 | H7 | 40.6° | 145.0° |
C11 | C12 | C13 | H9 | 178.8° | 180.0° |
C12 | C11 | C16 | H11 | 179.8° | 179.7° |
C15 | C14 | C13 | C12 | 1.7° | 0.0° |
C15 | C14 | C13 | H10 | 180.0° | 180.0° |
C15 | C14 | C13 | H9 | 178.3° | 180.0° |
C14 | C15 | C16 | H11 | 179.7° | 179.7° |
C12 | C13 | C14 | H9 | 180.0° | 180.0° |
C12 | C13 | C14 | H10 | 178.3° | 180.0° |
C14 | C13 | C12 | H8 | 178.8° | 180.0° |
H1 | C01 | H2 | H3 | 120.0° | 120.0° |
H5 | C06 | C07 | H6 | 0.3° | 0.0° |
H8 | C12 | C13 | H9 | 1.2° | 0.0° |
H9 | C13 | C14 | H10 | 1.7° | 0.0° |
H14 | C31 | H15 | H16 | 120.0° | 120.0° |
H18 | C35 | C36 | H19 | 0.0° | 0.0° |
H19 | C36 | C37 | H20 | 0.5° | 0.0° |